HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pbca (61) | 7.458 | 24.652 | 22.887 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.454 | 23.732 | 22.074 | 90.00 | 90.00 | 90.00 | -2815.422 eV | 1.22% | Download CIF |
| MACE-OFF | Pbca (61) | 7.444 | 24.255 | 22.781 | 90.00 | 90.00 | 90.00 | -338784.842 kJ/mol | 0.38% | Download CIF |
| UMA Best | Pbca (61) | 7.459 | 24.654 | 22.890 | 90.00 | 90.00 | 90.00 | -2810.675 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.547 | 23.448 | 22.130 | 90.00 | 90.00 | 90.00 | -2815.510 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.435 | 24.032 | 22.906 | 90.00 | 90.00 | 90.00 | -338784.853 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.428 | 24.405 | 23.007 | 90.00 | 90.00 | 90.00 | -2810.038 eV | 0.32% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.